2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide

C30H34BrN3O4S — CID 166353624

IUPAC2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(NC(=O)Cc3ccc(Br)cc3)c3ccccc3)CC2)c1C
InChIInChI=1S/C30H34BrN3O4S/c1-20-18-21(2)23(4)29(22(20)3)39(37,38)34-16-14-33(15-17-34)30(36)28(25-8-6-5-7-9-25)32-27(35)19-24-10-12-26(31)13-11-24/h5-13,18,28H,14-17,19H2,1-4H3,(H,32,35)
InChIKeyDWJMSZRTMUPUPH-UHFFFAOYSA-N
MW612.59 g/mol
LogP4.62
Rot. Bonds7

About 2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide

2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide (PubChem CID 166353624) has the molecular formula C30H34BrN3O4S and a molecular weight of 612.59 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
PubChem CID166353624
Molecular FormulaC30H34BrN3O4S
Molecular Weight612.59 g/mol
Exact Mass611.15
IUPAC Name2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(NC(=O)Cc3ccc(Br)cc3)c3ccccc3)CC2)c1C
InChIInChI=1S/C30H34BrN3O4S/c1-20-18-21(2)23(4)29(22(20)3)39(37,38)34-16-14-33(15-17-34)30(36)28(25-8-6-5-7-9-25)32-27(35)19-24-10-12-26(31)13-11-24/h5-13,18,28H,14-17,19H2,1-4H3,(H,32,35)
InChIKeyDWJMSZRTMUPUPH-UHFFFAOYSA-N
XLogP4.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]-2-phenylacetamide
CID 38073776
N-benzyl-N-[(4-bromophenyl)methyl]-2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 166347847
2-(4-bromophenyl)-N-[2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]acetamide
CID 166354166
N-[4-oxo-4-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]butan-2-yl]benzamide
CID 46689755
N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]-2-phenylacetamide
CID 110286922
2-(4-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3676047
N-methyl-N-[2-oxo-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 35677124
N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propanamide
CID 110286989
3-(4-methylphenyl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]propanamide
CID 110306196
1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
CID 71903213
2-amino-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265641
2-(3,4-dimethoxyphenyl)-N-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]acetamide
CID 110286938

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide (CID 166353624) is 2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C(NC(=O)Cc3ccc(Br)cc3)c3ccccc3)CC2)c1C.
What is the InChIKey of 2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide?
The InChIKey is DWJMSZRTMUPUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN3O4S/c1-20-18-21(2)23(4)29(22(20)3)39(37,38)34-16-14-33(15-17-34)30(36)28(25-8-6-5-7-9-25)32-27(35)19-24-10-12-26(31)13-11-24/h5-13,18,28H,14-17,19H2,1-4H3,(H,32,35).
What are the key properties of 2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide?
2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide has a molecular weight of 612.59 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[2-oxo-1-phenyl-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 166353624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).